CID 162165158

C107H164B2Cl5N10O27 — CID 162165158

About CID 162165158

CID 162165158 (PubChem CID 162165158) has the molecular formula C107H164B2Cl5N10O27 and a molecular weight of 2221.42 g/mol.

Molecular Properties

• Compound Name: CID 162165158
• PubChem CID: 162165158
• Molecular Formula: C107H164B2Cl5N10O27
• Molecular Weight: 2221.42 g/mol
• Exact Mass: 2218.04
• IUPAC Name: —
• SMILES: C.C.C.C#CB(C)C.C=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)N[C@@H](C)C(C)(C)C(=O)O.C=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)N[C@@H](C)C(C)(C)C(=O)OC.COC(=O)C(C)(C)[C@H](C)N.COC(=O)C(C)(C)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC)c(Cl)c1)NC(=O)OC(C)(C)C.COC(=O)C(C)(C)[C@H](C)NC(=O)[C@H](N)Cc1ccc(OC)c(Cl)c1.COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1Cl.[B]
• InChI: InChI=1S/C22H33ClN2O6.C20H27ClN2O5.C19H25ClN2O5.C17H25ClN2O4.C15H20ClNO5.C7H15NO2.C4H7B.3CH4.B/c1-13(22(5,6)19(27)30-8)24-18(26)16(25-20(28)31-21(2,3)4)12-14-9-10-17(29-7)15(23)11-14;1-7-17(24)23-15(11-13-8-9-16(27-5)14(21)10-13)18(25)22-12(2)20(3,4)19(26)28-6;1-6-16(23)22-14(10-12-7-8-15(27-5)13(20)9-12)17(24)21-11(2)19(3,4)18(25)26;1-10(17(2,3)16(22)24-5)20-15(21)13(19)9-11-6-7-14(23-4)12(18)8-11;1-15(2,3)22-14(20)17-11(13(18)19)8-9-5-6-12(21-4)10(16)7-9;1-5(8)7(2,3)6(9)10-4;1-4-5(2)3;;;;/h9-11,13,16H,12H2,1-8H3,(H,24,26)(H,25,28);7-10,12,15H,1,11H2,2-6H3,(H,22,25)(H,23,24);6-9,11,14H,1,10H2,2-5H3,(H,21,24)(H,22,23)(H,25,26);6-8,10,13H,9,19H2,1-5H3,(H,20,21);5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19);5H,8H2,1-4H3;1H,2-3H3;3*1H4;/t13-,16+;12-,15+;11-,14+;10-,13+;11-;5-;;;;;/m000010...../s1
• InChIKey: RPONXCICAVAGIQ-SZNMSFPASA-N
• XLogP: 15.70
• TPSA: 529.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.42
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162165158?

The IUPAC name of CID 162165158 (CID 162165158) is not available.

What is the SMILES notation for CID 162165158?

The canonical SMILES for CID 162165158 is C.C.C.C#CB(C)C.C=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)N[C@@H](C)C(C)(C)C(=O)O.C=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)N[C@@H](C)C(C)(C)C(=O)OC.COC(=O)C(C)(C)[C@H](C)N.COC(=O)C(C)(C)[C@H](C)NC(=O)[C@@H](Cc1ccc(OC)c(Cl)c1)NC(=O)OC(C)(C)C.COC(=O)C(C)(C)[C@H](C)NC(=O)[C@H](N)Cc1ccc(OC)c(Cl)c1.COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1Cl.[B].

What is the InChIKey of CID 162165158?

The InChIKey is RPONXCICAVAGIQ-SZNMSFPASA-N. The full InChI is InChI=1S/C22H33ClN2O6.C20H27ClN2O5.C19H25ClN2O5.C17H25ClN2O4.C15H20ClNO5.C7H15NO2.C4H7B.3CH4.B/c1-13(22(5,6)19(27)30-8)24-18(26)16(25-20(28)31-21(2,3)4)12-14-9-10-17(29-7)15(23)11-14;1-7-17(24)23-15(11-13-8-9-16(27-5)14(21)10-13)18(25)22-12(2)20(3,4)19(26)28-6;1-6-16(23)22-14(10-12-7-8-15(27-5)13(20)9-12)17(24)21-11(2)19(3,4)18(25)26;1-10(17(2,3)16(22)24-5)20-15(21)13(19)9-11-6-7-14(23-4)12(18)8-11;1-15(2,3)22-14(20)17-11(13(18)19)8-9-5-6-12(21-4)10(16)7-9;1-5(8)7(2,3)6(9)10-4;1-4-5(2)3;;;;/h9-11,13,16H,12H2,1-8H3,(H,24,26)(H,25,28);7-10,12,15H,1,11H2,2-6H3,(H,22,25)(H,23,24);6-9,11,14H,1,10H2,2-5H3,(H,21,24)(H,22,23)(H,25,26);6-8,10,13H,9,19H2,1-5H3,(H,20,21);5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19);5H,8H2,1-4H3;1H,2-3H3;3*1H4;/t13-,16+;12-,15+;11-,14+;10-,13+;11-;5-;;;;;/m000010...../s1.

What are the key properties of CID 162165158?

CID 162165158 has a molecular weight of 2221.42 g/mol, XLogP of 15.70, 40 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162165158 is sourced from PubChem (CID 162165158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).